CID 6509858

98320-39-9

Structural Information

Molecular Formula
C16H12O3S
SMILES
COC1=CC2=CC=CC=C2/C(=C/C(=O)O)/C3=C1SC=C3
InChI
InChI=1S/C16H12O3S/c1-19-14-8-10-4-2-3-5-11(10)13(9-15(17)18)12-6-7-20-16(12)14/h2-9H,1H3,(H,17,18)/b13-9-
InChIKey
XIKRQPKFOKKGGW-LCYFTJDESA-N
Compound name
(2Z)-2-(8-methoxy-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,8,10,12-hexaen-2-ylidene)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

284.05072 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.05800 164.1
[M+Na]+ 307.03994 171.9
[M-H]- 283.04344 170.2
[M+NH4]+ 302.08454 182.8
[M+K]+ 323.01388 171.2
[M+H-H2O]+ 267.04798 160.8
[M+HCOO]- 329.04892 179.7
[M+CH3COO]- 343.06457 175.7
[M+Na-2H]- 305.02539 165.7
[M]+ 284.05017 165.5
[M]- 284.05127 165.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe